REMARK Name = BDB009888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.746 0.324 -0.320 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.377 -0.388 0.346 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.640 -0.488 -0.561 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.896 0.754 -1.432 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.963 1.951 -1.201 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.326 2.748 0.065 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.491 1.473 -1.076 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.402 2.147 -1.558 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -2.894 -0.895 0.212 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -3.519 -2.123 -0.072 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -4.659 -2.523 0.633 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -5.399 -4.033 0.266 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -5.197 -1.715 1.626 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -4.584 -0.503 1.906 0.00 0.00 +0.125 A ATOM 15 F LIG 1 -5.091 0.286 2.862 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.446 -0.087 1.216 0.00 0.00 +0.042 A ENDBRANCH 3 9 BRANCH 2 17 ATOM 17 C LIG 1 -0.027 -1.785 0.878 0.00 0.00 -0.026 A ATOM 18 C LIG 1 0.303 -2.847 0.017 0.00 0.00 +0.007 A ATOM 19 C LIG 1 0.603 -4.113 0.526 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.575 -4.332 1.900 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 0.941 -5.892 2.525 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 0.250 -3.295 2.771 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.050 -2.029 2.263 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 24 ATOM 24 C LIG 1 2.161 0.059 0.121 0.00 0.00 +0.097 C BRANCH 24 26 ATOM 25 C LIG 1 3.397 0.107 -2.192 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.982 -0.681 -0.961 0.00 0.00 +0.021 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.837 1.301 0.728 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 4.261 0.945 1.748 0.00 0.00 -0.032 S ATOM 29 O LIG 1 4.344 1.994 2.748 0.00 0.00 -0.175 OA ATOM 30 O LIG 1 4.227 -0.445 2.158 0.00 0.00 -0.175 OA ATOM 31 C LIG 1 5.651 1.162 0.661 0.00 0.00 +0.194 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.031 2.910 -2.423 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -2.413 3.409 -2.740 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -3.252 2.825 -3.404 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.682 4.602 -2.181 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -3.595 4.809 -2.474 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9